Chikusetsusaponin-Iva Butyl Ester
Representations & DB's id
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| ChEBI: | CHEBI:67979 | |
|---|---|---|
| ChEMBL: | CHEMBL502145 | |
| PubChem: | 44566502 | |
| IUPAC: | butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate | |
| Standard InChI: | InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1 | |
| Standard InChI Key: | UMELIPOCPCVHGJ-GUQBEPFPSA-N | |
| SMILES: | CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 3.67 | |
|---|---|---|
| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 7 | |
| Molecular Weight: | 850.51 | |
| Topological polar surface area: | 222 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.913 | |
| Number of carbons: | 46 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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